N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide

C24H27N7O5 — CID 90190638

IUPACN-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
SMILESCOC1CN(CC(O)c2ccc3c(c2C)COC3=O)CCC1NC(=O)c1ccc(-n2cnnn2)nc1
InChIInChI=1S/C24H27N7O5/c1-14-16(4-5-17-18(14)12-36-24(17)34)20(32)10-30-8-7-19(21(11-30)35-2)27-23(33)15-3-6-22(25-9-15)31-13-26-28-29-31/h3-6,9,13,19-21,32H,7-8,10-12H2,1-2H3,(H,27,33)
InChIKeyRLHKVPBBCMKIRA-UHFFFAOYSA-N
MW493.52 g/mol
LogP0.59
Rot. Bonds7

About N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide

N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide (PubChem CID 90190638) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
PubChem CID90190638
Molecular FormulaC24H27N7O5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC NameN-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
SMILESCOC1CN(CC(O)c2ccc3c(c2C)COC3=O)CCC1NC(=O)c1ccc(-n2cnnn2)nc1
InChIInChI=1S/C24H27N7O5/c1-14-16(4-5-17-18(14)12-36-24(17)34)20(32)10-30-8-7-19(21(11-30)35-2)27-23(33)15-3-6-22(25-9-15)31-13-26-28-29-31/h3-6,9,13,19-21,32H,7-8,10-12H2,1-2H3,(H,27,33)
InChIKeyRLHKVPBBCMKIRA-UHFFFAOYSA-N
XLogP0.59
TPSA144.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide (CID 90190638) is N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide is COC1CN(CC(O)c2ccc3c(c2C)COC3=O)CCC1NC(=O)c1ccc(-n2cnnn2)nc1.
What is the InChIKey of N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is RLHKVPBBCMKIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-14-16(4-5-17-18(14)12-36-24(17)34)20(32)10-30-8-7-19(21(11-30)35-2)27-23(33)15-3-6-22(25-9-15)31-13-26-28-29-31/h3-6,9,13,19-21,32H,7-8,10-12H2,1-2H3,(H,27,33).
What are the key properties of N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide?
N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methoxypiperidin-4-yl]-6-(tetrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 90190638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).